1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide

C22H22BrF3N2O3 — CID 46413518

IUPAC1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22BrF3N2O3/c1-14(15-4-8-19(9-5-15)31-22(24,25)26)27-20(29)16-10-12-28(13-11-16)21(30)17-2-6-18(23)7-3-17/h2-9,14,16H,10-13H2,1H3,(H,27,29)
InChIKeyKCUPROIBEMBYOS-UHFFFAOYSA-N
MW499.33 g/mol
LogP5.08
Rot. Bonds5

About 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide

1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 46413518) has the molecular formula C22H22BrF3N2O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID46413518
Molecular FormulaC22H22BrF3N2O3
Molecular Weight499.33 g/mol
Exact Mass498.08
IUPAC Name1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22BrF3N2O3/c1-14(15-4-8-19(9-5-15)31-22(24,25)26)27-20(29)16-10-12-28(13-11-16)21(30)17-2-6-18(23)7-3-17/h2-9,14,16H,10-13H2,1H3,(H,27,29)
InChIKeyKCUPROIBEMBYOS-UHFFFAOYSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromobenzoyl)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]piperidine-4-carboxamide
CID 46475174
1-(4-bromobenzoyl)-N-[1-[4-(propanoylamino)phenyl]ethyl]piperidine-4-carboxamide
CID 46468435
N-[1-(4-propan-2-ylphenyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 43055424
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757
1-(3,4-dimethoxybenzoyl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132667894
1-(4-methylbenzoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004083
1-(4-chlorobenzoyl)-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 1326341
1-(4-fluorobenzoyl)-N-[1-(4-sulfamoylphenyl)ethyl]piperidine-4-carboxamide
CID 4884408
N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 112761911
1-(4-bromobenzoyl)-N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 27772471
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
1-(4-bromobenzoyl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 9180450

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide (CID 46413518) is 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is KCUPROIBEMBYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O3/c1-14(15-4-8-19(9-5-15)31-22(24,25)26)27-20(29)16-10-12-28(13-11-16)21(30)17-2-6-18(23)7-3-17/h2-9,14,16H,10-13H2,1H3,(H,27,29).
What are the key properties of 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide?
1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 499.33 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46413518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).